1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C17H23N5O3 — CID 94119950

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C17H23N5O3/c1-4-22(17(23)19-12(2)16-20-18-11-21(16)3)10-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyHVLCTUNULPIKHB-LBPRGKRZSA-N
MW345.40 g/mol
LogP1.88
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 94119950) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID94119950
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1nncn1C
InChIInChI=1S/C17H23N5O3/c1-4-22(17(23)19-12(2)16-20-18-11-21(16)3)10-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,23)/t12-/m0/s1
InChIKeyHVLCTUNULPIKHB-LBPRGKRZSA-N
XLogP1.88
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(2R)-1-pyrazol-1-ylpropan-2-yl]urea
CID 94031034
1-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 53498144
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]urea
CID 51084790
2-[2-methylpropyl-[1-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoyl]amino]acetic acid
CID 63065984
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylacetamide
CID 9167348
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2S)-2-morpholin-4-ylpropyl]urea
CID 94096042
N,N-diethyl-2-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]acetamide
CID 62119394
1-(furan-2-ylmethyl)-1-methyl-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94120017
3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(ethyl)amino]butanoic acid
CID 65060707
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 43424955
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 24573502
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-4-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 17458494

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 94119950) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is CCN(Cc1ccc2c(c1)OCCO2)C(=O)N[C@@H](C)c1nncn1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is HVLCTUNULPIKHB-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-4-22(17(23)19-12(2)16-20-18-11-21(16)3)10-13-5-6-14-15(9-13)25-8-7-24-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,19,23)/t12-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 345.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 94119950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).